3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 0 0 0 0 0 0999 V2000
-3.1196 1.9488 -0.7586 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 0.3756 0.8536 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 -3.2435 3.0271 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 2.2916 -1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5574 -1.0018 -1.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 -3.5721 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 1.9570 0.4624 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 4.5974 1.7594 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 -1.8372 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 0.1864 -1.1238 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -1.7430 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 3.1113 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 3.7223 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9270 3.5931 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3777 3.7585 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7622 1.6308 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6651 3.5639 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7946 3.7732 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7590 3.9359 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 1.0051 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9008 2.5937 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8944 0.8720 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 -0.3795 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7906 -0.5126 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5548 -1.1384 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 -1.0963 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 0.8778 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 -0.8246 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -0.8678 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 -2.6210 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3427 -1.7923 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 -2.7054 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 -3.3185 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -2.6484 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 -3.4869 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -2.7213 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -4.0998 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7344 -4.1842 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 3.1118 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 4.7212 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4792 4.5053 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4854 2.8797 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 4.7148 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5576 2.5772 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4204 4.3759 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3102 4.7254 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4326 2.9252 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8647 1.3426 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6723 -1.1034 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3437 2.3401 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 -2.2189 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 -1.8155 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -1.8176 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 -2.1911 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -3.4827 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 -4.6424 3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 -4.7959 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 27 1 0 0 0 0
2 29 1 0 0 0 0
3 33 1 0 0 0 0
4 21 2 0 0 0 0
5 26 2 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
7 50 1 0 0 0 0
8 19 3 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 27 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
20 23 2 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 51 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 36 2 0 0 0 0
31 53 1 0 0 0 0
32 35 2 0 0 0 0
32 54 1 0 0 0 0
33 37 1 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
36 55 1 0 0 0 0
37 38 2 0 0 0 0
37 56 1 0 0 0 0
38 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-3-(1-cyanocyclopropyl)-N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]benzamide
4.2 InChl
InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)
4.3 InChlKey
MDPMAXSABUPRJI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)OC4=CC(=C(C=C4)F)NC(=O)C5=C(C(=CC=C5)C6(CC6)C#N)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
